2-tert-butylperoxy-2,5,5-trimethylhexanoic acid

C13H26O4 — CID 151911621

IUPAC2-tert-butylperoxy-2,5,5-trimethylhexanoic acid
SMILESCC(C)(C)CCC(C)(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26O4/c1-11(2,3)8-9-13(7,10(14)15)17-16-12(4,5)6/h8-9H2,1-7H3,(H,14,15)
InChIKeySUWUVIBKTLGRDB-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.40
Rot. Bonds5

About 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid

2-tert-butylperoxy-2,5,5-trimethylhexanoic acid (PubChem CID 151911621) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-2,5,5-trimethylhexanoic acid
PubChem CID151911621
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2-tert-butylperoxy-2,5,5-trimethylhexanoic acid
SMILESCC(C)(C)CCC(C)(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26O4/c1-11(2,3)8-9-13(7,10(14)15)17-16-12(4,5)6/h8-9H2,1-7H3,(H,14,15)
InChIKeySUWUVIBKTLGRDB-UHFFFAOYSA-N
XLogP3.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-5,5-dimethylhexanoic acid
CID 83855276
3-tert-butylperoxy-3-methylpentan-2-one
CID 87328070
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
CID 172713321
CID 172713321
2,2-bis(tert-butylperoxy)nonanedioic acid
CID 19003866
5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
CID 106488336
2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
CID 146295425
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid
CID 54602708
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
3-tert-butylperoxy-3-methylpentane-2,4-dione
CID 71460650

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid?
The IUPAC name of 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid (CID 151911621) is 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid.
What is the SMILES notation for 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid?
The canonical SMILES for 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid is CC(C)(C)CCC(C)(OOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid?
The InChIKey is SUWUVIBKTLGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-11(2,3)8-9-13(7,10(14)15)17-16-12(4,5)6/h8-9H2,1-7H3,(H,14,15).
What are the key properties of 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid?
2-tert-butylperoxy-2,5,5-trimethylhexanoic acid has a molecular weight of 246.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2,5,5-trimethylhexanoic acid is sourced from PubChem (CID 151911621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).